5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C20H22Cl3NO3S — CID 74320156

IUPAC5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCC2C(Cl)CC(O)C2CCc2cc(Cl)nc(Cl)c2)s1
InChIInChI=1S/C20H22Cl3NO3S/c21-15-10-16(25)14(6-4-11-8-18(22)24-19(23)9-11)13(15)3-1-2-12-5-7-17(28-12)20(26)27/h5,7-9,13-16,25H,1-4,6,10H2,(H,26,27)
InChIKeyABVSNACOXNNDRK-UHFFFAOYSA-N
MW462.83 g/mol
LogP5.71
Rot. Bonds8

About 5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 74320156) has the molecular formula C20H22Cl3NO3S and a molecular weight of 462.83 g/mol. Its IUPAC name is 5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID74320156
Molecular FormulaC20H22Cl3NO3S
Molecular Weight462.83 g/mol
Exact Mass461.04
IUPAC Name5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCC2C(Cl)CC(O)C2CCc2cc(Cl)nc(Cl)c2)s1
InChIInChI=1S/C20H22Cl3NO3S/c21-15-10-16(25)14(6-4-11-8-18(22)24-19(23)9-11)13(15)3-1-2-12-5-7-17(28-12)20(26)27/h5,7-9,13-16,25H,1-4,6,10H2,(H,26,27)
InChIKeyABVSNACOXNNDRK-UHFFFAOYSA-N
XLogP5.71
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.83
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 74320156) is 5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCC2C(Cl)CC(O)C2CCc2cc(Cl)nc(Cl)c2)s1.
What is the InChIKey of 5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is ABVSNACOXNNDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3NO3S/c21-15-10-16(25)14(6-4-11-8-18(22)24-19(23)9-11)13(15)3-1-2-12-5-7-17(28-12)20(26)27/h5,7-9,13-16,25H,1-4,6,10H2,(H,26,27).
What are the key properties of 5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 462.83 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 74320156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).